methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate

C27H25N3O4 — CID 90116414

IUPACmethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(NC(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C27H25N3O4/c1-27(2,3)34-26(32)28-20-13-10-18(11-14-20)24-23(17-8-6-5-7-9-17)29-21-15-12-19(25(31)33-4)16-22(21)30-24/h5-16H,1-4H3,(H,28,32)
InChIKeyVBGWPEYDDANFDP-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.10
Rot. Bonds4

About methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate

methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate (PubChem CID 90116414) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate
PubChem CID90116414
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(NC(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C27H25N3O4/c1-27(2,3)34-26(32)28-20-13-10-18(11-14-20)24-23(17-8-6-5-7-9-17)29-21-15-12-19(25(31)33-4)16-22(21)30-24/h5-16H,1-4H3,(H,28,32)
InChIKeyVBGWPEYDDANFDP-UHFFFAOYSA-N
XLogP6.10
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate (CID 90116414) is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(NC(=O)OC(C)(C)C)cc3)nc2c1.
What is the InChIKey of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate?
The InChIKey is VBGWPEYDDANFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-27(2,3)34-26(32)28-20-13-10-18(11-14-20)24-23(17-8-6-5-7-9-17)29-21-15-12-19(25(31)33-4)16-22(21)30-24/h5-16H,1-4H3,(H,28,32).
What are the key properties of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate?
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 90116414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).